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We use molecular mechanics and DFT calculations to analyze the particular electronic behavior of a giant nanoball. This nanoball is a self-assembled M 12 L 24 nanoball; with M equal to Pd +2 ; Cr; and Mo. These systems present an extraordinarily large cavity; similar to biological giant hollow structures. Consequently, it is possible to use these nanoballs to trap smaller species that may also become activated. Molecular orbitals, molecular hardness, and Molecular Electrostatic Potential enable us to define their potential chemical properties. Their hardness conveys that the Mo system is less reactive than the Cr system. Eigenvalues indicate that electron transfer from the system with Cr to other molecules is more favorable than from the system with Mo. Molecular Electrostatic Potential can be either positive or negative. This means that good electron donor molecules have a high possibility of reacting with positive regions of the nanoball. Each of these nanoballs can trap 12 molecules, such as CO. The nanoball that we are studying has large pores and presents electronic properties that make it an apposite target of study.

Electronic Peculiarities of a Self-Assembled M12L24 Nanoball (M = Pd+2, Cr, or Mo)